Information card for entry 7124805

Structure parameters

• Formula: C26 H21 B N2 O
• Calculated formula: C26 H21 B N2 O
• Title of publication: The Pauson-Khand reaction using alkynylboronic esters: solving a long-standing regioselectivity issue.
• Authors of publication: León, Thierry; Fernández, Elena
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 60
• Pages of publication: 9363 - 9366
• a: 19.3909 ± 0.001 Å
• b: 10.1233 ± 0.0004 Å
• c: 20.4987 ± 0.0007 Å
• α: 90°
• β: 95.235 ± 0.004°
• γ: 90°
• Cell volume: 4007.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No